[(3-chlorophenyl)methyl]({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)methylamine

• ChemBase编号: 549996
• 分子式: C20H21ClFN3O2S
• 平均质量: 421.9160432
• 单一同位素质量: 421.10270383
• SMILES: c1(n(c(cn1)CN(Cc1cc(Cl)ccc1)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C20H21ClFN3O2S/c1-24(12-15-6-5-8-17(21)10-15)14-18-11-23-20(28(2,26)27)25(18)13-16-7-3-4-9-19(16)22/h3-11H,12-14H2,1-2H3
• InChIKey: VOSJSNUTRYSRGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-chlorophenyl)methyl]({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)methylamine
• IUPAC传统名: [(3-chlorophenyl)methyl]({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)methylamine
• 别名: (3-chlorobenzyl){[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}methylamine

理论计算性质

JChem

• Acid pKa: 19.308874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2904618
• LogD (pH = 7.4): 3.6528206
• Log P: 3.6601012
• 摩尔折射率: 110.053 cm^3
• 极化性: 42.6884 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.97
• LOG S: -2.52
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6